ethyl 1-amino-2-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate

C12H14ClNO4S — CID 102569033

IUPACethyl 1-amino-2-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(N)CC1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO4S/c1-2-18-11(15)12(14)7-10(12)19(16,17)9-5-3-8(13)4-6-9/h3-6,10H,2,7,14H2,1H3
InChIKeyPTPVZZCGAVKKQS-UHFFFAOYSA-N
MW303.77 g/mol
LogP1.15
Rot. Bonds4

About ethyl 1-amino-2-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate

ethyl 1-amino-2-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate (PubChem CID 102569033) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is ethyl 1-amino-2-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-amino-2-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
PubChem CID102569033
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Nameethyl 1-amino-2-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(N)CC1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO4S/c1-2-18-11(15)12(14)7-10(12)19(16,17)9-5-3-8(13)4-6-9/h3-6,10H,2,7,14H2,1H3
InChIKeyPTPVZZCGAVKKQS-UHFFFAOYSA-N
XLogP1.15
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999559
diethyl 2-(4-chlorophenyl)sulfonylcyclopropane-1,1-dicarboxylate
CID 102569031
cis-ethyl (1R,2S)-1-amino-2-ethylsulfonylcyclopropane-1-carboxylate
CID 99998706
ethyl (1R,2R,3R)-1-amino-2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
CID 124745295
cis-ethyl (1R,2S)-1-(aminomethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999528
2-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)cyclopropan-1-amine
CID 102569049
ethyl 1-amino-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
CID 102569729
diethyl 2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate
CID 102570328
ethyl (1R,2R,3R)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylate
CID 124745073
cis-ethyl (1S,2R)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropane-1-carboxylate
CID 99999029
diethyl (2R)-2-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 6933747
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
CID 124747489

Frequently Asked Questions

What is the IUPAC name of ethyl 1-amino-2-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-amino-2-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate (CID 102569033) is ethyl 1-amino-2-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-amino-2-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-amino-2-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate is CCOC(=O)C1(N)CC1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 1-amino-2-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate?
The InChIKey is PTPVZZCGAVKKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c1-2-18-11(15)12(14)7-10(12)19(16,17)9-5-3-8(13)4-6-9/h3-6,10H,2,7,14H2,1H3.
What are the key properties of ethyl 1-amino-2-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate?
ethyl 1-amino-2-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate has a molecular weight of 303.77 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-amino-2-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate is sourced from PubChem (CID 102569033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).